Table 1 Overview of new features and their application to a variety of use cases
From: CheS-Mapper 2.0 for visual validation of (Q)SAR models
| New feature | |||||||
| (a) | Sorting of compound/cluster list according to selected feature | ||||||
| (b) | Highlighting two features simultaneously | ||||||
| (c) | Computing embedding quality and distances | ||||||
| (d) | Determination of common properties of compounds/clusters | ||||||
| (e) | Compute mean SALI values to detect activity cliffs | ||||||
| (f) | KNIME integration | ||||||
| Dataset | Use case | (a) | (b) | (c) | (d) | (e) | (f) |
| Caco-2 | Inspect (Q)SAR information using integrated features | ||||||
| Compare (Q)SAR models and validation methods | |||||||
| Cox-2 | Inspect (Q)SAR information by mining structural fragments | ||||||
| Inspect validation results with respect to activity cliffs | |||||||
| EPA FHM | Inspect applicability domain algorithms | ||||||
| CPDB Hamster | Compare modeling with different feature sets | ||||||
| (Provided in Additional file 2) |
